REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t55_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGKIWKPIK KLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.004 38.000 0.007 0.000 1.214 2 L N 4.068 125.290 121.223 -0.002 0.000 3.211 2 L HA 0.345 4.690 4.340 0.007 0.000 0.175 2 L C 0.913 177.801 176.870 0.031 0.000 1.378 2 L CA -0.027 54.816 54.840 0.005 0.000 0.987 2 L CB 0.178 42.228 42.059 -0.015 0.000 1.457 2 L HN 0.238 8.460 8.230 -0.013 0.000 0.628 3 G N -1.390 107.432 108.800 0.037 0.000 2.160 3 G HA2 -0.135 3.927 3.960 0.169 0.000 0.244 3 G HA3 -0.135 3.913 3.960 0.146 0.000 0.244 3 G C 0.606 175.576 174.900 0.117 0.000 1.022 3 G CA 0.395 45.570 45.100 0.124 0.000 0.741 3 G HN -0.160 8.128 8.290 -0.003 0.000 0.508 4 K N -1.838 118.603 120.400 0.068 0.000 2.286 4 K HA -0.258 4.089 4.320 0.044 0.000 0.203 4 K C 0.316 176.962 176.600 0.077 0.000 1.045 4 K CA 1.678 57.998 56.287 0.055 0.000 0.935 4 K CB 0.077 32.595 32.500 0.030 0.000 0.737 4 K HN 0.267 8.518 8.250 0.041 0.023 0.460 5 I N -5.063 115.588 120.570 0.134 0.000 4.160 5 I HA 0.127 4.349 4.170 0.086 0.000 0.325 5 I C -1.914 174.381 176.117 0.297 0.000 1.455 5 I CA -0.745 60.650 61.300 0.159 0.000 1.142 5 I CB 0.593 38.682 38.000 0.149 0.000 1.262 5 I HN -0.516 7.742 8.210 0.156 0.046 0.483 6 W N -0.093 121.180 121.300 -0.045 0.000 2.901 6 W HA 0.048 4.671 4.660 -0.063 0.000 0.281 6 W C 0.661 177.161 176.519 -0.031 0.000 1.167 6 W CA 1.189 58.507 57.345 -0.044 0.000 1.506 6 W CB 2.827 32.270 29.460 -0.028 0.000 0.985 6 W HN -0.357 7.869 8.180 0.333 0.153 0.590 7 K N -0.029 120.446 120.400 0.124 0.000 2.103 7 K HA -0.219 4.130 4.320 0.048 0.000 0.207 7 K C -1.247 175.331 176.600 -0.036 0.000 1.048 7 K CA 4.263 60.573 56.287 0.039 0.000 0.930 7 K CB -1.429 31.100 32.500 0.048 0.000 0.716 7 K HN -0.459 7.892 8.250 0.169 0.000 0.444 8 P HA 0.134 4.513 4.420 -0.068 0.000 0.218 8 P C 0.575 177.773 177.300 -0.171 0.000 1.140 8 P CA 1.412 64.461 63.100 -0.085 0.000 0.883 8 P CB 0.525 32.191 31.700 -0.056 0.000 0.828 9 I N -0.375 120.046 120.570 -0.249 0.000 2.194 9 I HA -0.411 3.514 4.170 -0.408 0.000 0.246 9 I C 1.620 177.410 176.117 -0.545 0.000 1.093 9 I CA 2.680 63.705 61.300 -0.457 0.000 1.355 9 I CB -0.763 36.901 38.000 -0.558 0.000 1.046 9 I HN -0.445 7.660 8.210 -0.174 0.000 0.413 10 K N -0.492 119.546 120.400 -0.603 0.000 2.280 10 K HA -0.265 3.713 4.320 -0.569 0.000 0.202 10 K C 1.525 178.006 176.600 -0.198 0.000 1.047 10 K CA 2.582 58.579 56.287 -0.483 0.000 0.942 10 K CB -0.295 31.941 32.500 -0.439 0.000 0.739 10 K HN -0.464 7.319 8.250 -0.583 0.118 0.457 11 K N -1.931 118.378 120.400 -0.152 0.000 2.098 11 K HA -0.124 4.166 4.320 -0.050 0.000 0.203 11 K C 1.931 178.520 176.600 -0.018 0.000 1.051 11 K CA 2.147 58.394 56.287 -0.066 0.000 0.957 11 K CB 0.425 32.890 32.500 -0.058 0.000 0.738 11 K HN -0.336 7.628 8.250 -0.189 0.172 0.447 12 L N -2.586 118.626 121.223 -0.018 0.000 2.376 12 L HA -0.220 4.159 4.340 0.066 0.000 0.219 12 L C 0.344 177.410 176.870 0.327 0.000 1.133 12 L CA 2.086 56.981 54.840 0.091 0.000 0.816 12 L CB 0.665 42.741 42.059 0.029 0.000 0.933 12 L HN -0.667 7.508 8.230 -0.093 0.000 0.449 13 F N 0.000 119.862 119.950 -0.147 0.000 0.000 13 F HA 0.000 4.468 4.527 -0.098 0.000 0.000 13 F CA 0.000 57.920 58.000 -0.134 0.000 0.000 13 F CB 0.000 38.883 39.000 -0.194 0.000 0.000 13 F HN 0.000 8.237 8.300 0.134 0.144 0.000